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BioLiP

PDB CCD ID: S5U
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N4 O3
InChI: InChI=1S/C12H14N4O3/c1-16(6-2-3-9(17)18)12(19)10-8-4-5-13-11(8)15-7-14-10/h4-5,7H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)
InChIKey: LEKMKDGQMQYONU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCN(C)C(=O)c1ncnc2[NH]ccc12
CACTVS 3.385CN(CCCC(O)=O)C(=O)c1ncnc2[nH]ccc12
OpenEye OEToolkits 2.0.7CN(CCCC(=O)O)C(=O)c1c2cc[nH]c2ncn1
Name:4-[methyl(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]butanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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